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Chlorine in PDB 4mpv: Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide

Enzymatic activity of Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide

All present enzymatic activity of Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide:
3.4.21.59;

Protein crystallography data

The structure of Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide, PDB code: 4mpv was solved by A.White, A.J.Stein, R.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.87 / 2.31
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.490, 78.490, 165.481, 90.00, 90.00, 120.00
R / Rfree (%) 17.2 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide (pdb code 4mpv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide, PDB code: 4mpv:

Chlorine binding site 1 out of 1 in 4mpv

Go back to Chlorine Binding Sites List in 4mpv
Chlorine binding site 1 out of 1 in the Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Beta-Tryptase Co-Crystal Structure with (2R,4S)-N,N'-Bis[3-({4- [3-(Aminomethyl)Phenyl]Piperidin-1-Yl}Carbonyl)Phenyl]-4-Hydroxy-2- (2-Hydroxypropan-2-Yl)-5,5-Dimethyl-1,3-Dioxolane-2,4-Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:69.0
occ:1.00
 O B:HOH441 3.5 51.2 1.0
N B:ASN185 3.7 37.6 1.0
NH1 B:ARG259 3.9 58.3 1.0
CG B:GLU184 4.1 67.7 1.0
CB B:ASN185 4.1 40.0 1.0
OD1 B:ASN185 4.3 42.9 1.0
CG B:ASN185 4.3 42.3 1.0
CA B:GLU184 4.4 49.8 1.0
CA B:ASN185 4.5 38.0 1.0
C B:GLU184 4.6 41.2 1.0
CZ B:ARG259 4.7 55.9 1.0
CB B:GLU184 4.8 56.5 1.0
NH2 B:ARG259 4.8 57.2 1.0
O B:HOH415 4.9 44.3 1.0

Reference:

S.F.Giardina, M.Pingle, K.W.Foreman, D.S.Werner, D.E.Bergstrom, F.Barany, L.D.Arnold. Target-Directed Self-Assembly of Homodimeric Drugs To Be Published.
Page generated: Sat Dec 12 10:56:30 2020

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